# Calculate integer-electron SCF energies of water with B2PLYP-D3BJ/maug-cc-pVDZ

molecule h2o_neutral {
0 1  
O
H 1 1.0
H 1 1.0 2 104.5
}

molecule h2o_anion {
-1 2
O
H 1 1.0
H 1 1.0 2 104.5
}

molecule h2o_cation {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}

set {
reference uks
basis aug-cc-pvdz 
scf_type df
}


# Standard SCF calculations.
E_neutral = energy('b2plyp-d3bj', molecule = h2o_neutral)
E_anion   = energy('b2plyp-d3bj', molecule = h2o_anion)
E_cation  = energy('b2plyp-d3bj', molecule = h2o_cation)